2-(tert-butyldisulfanyl)ethyl (4-nitrophenyl) carbonate

C13H17NO5S2 — CID 86006806

IUPAC2-(tert-butyldisulfanyl)ethyl (4-nitrophenyl) carbonate
SMILESCC(C)(C)SSCCOC(=O)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H17NO5S2/c1-13(2,3)21-20-9-8-18-12(15)19-11-6-4-10(5-7-11)14(16)17/h4-7H,8-9H2,1-3H3
InChIKeyYIGHLWLHDDDANO-UHFFFAOYSA-N
MW331.42 g/mol
LogP4.29
Rot. Bonds6

About 2-(tert-butyldisulfanyl)ethyl (4-nitrophenyl) carbonate

2-(tert-butyldisulfanyl)ethyl (4-nitrophenyl) carbonate (PubChem CID 86006806) has the molecular formula C13H17NO5S2 and a molecular weight of 331.42 g/mol. Its IUPAC name is 2-(tert-butyldisulfanyl)ethyl (4-nitrophenyl) carbonate.

Molecular Properties

Compound Name2-(tert-butyldisulfanyl)ethyl (4-nitrophenyl) carbonate
PubChem CID86006806
Molecular FormulaC13H17NO5S2
Molecular Weight331.42 g/mol
Exact Mass331.05
IUPAC Name2-(tert-butyldisulfanyl)ethyl (4-nitrophenyl) carbonate
SMILESCC(C)(C)SSCCOC(=O)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H17NO5S2/c1-13(2,3)21-20-9-8-18-12(15)19-11-6-4-10(5-7-11)14(16)17/h4-7H,8-9H2,1-3H3
InChIKeyYIGHLWLHDDDANO-UHFFFAOYSA-N
XLogP4.29
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

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Related Compounds

2-[2-(4-nitrophenoxy)carbonyloxyethyldisulfanyl]ethyl acetate
CID 162471617
2-[2-(2-hydroxyethylsulfanyl)propan-2-ylsulfanyl]ethyl (4-nitrophenyl) carbonate
CID 176904897
decyl (4-nitrophenyl) carbonate
CID 139808256
3-chloropropyl (4-nitrophenyl) carbonate
CID 135299178
ethane;2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl (4-nitrophenyl) carbonate
CID 144762750
2-(diethylamino)ethyl (4-nitrophenyl) carbonate
CID 23330309
[4-(ethyldisulfanyl)-2,4-dimethylpentan-2-yl] (4-nitrophenyl) carbonate
CID 174178879
tert-butyl 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(4-nitrophenoxy)carbonyloxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
CID 166552691
2-(2-carbamoyloxyethoxy)ethyl (4-nitrophenyl) carbonate
CID 123633058
(4-nitrophenyl) 5,5,5-trifluoropentyl carbonate
CID 138719950
tert-butyl (4-nitrophenyl) carbonate;ethane
CID 143603292
2-[2-amino-4-[2-methyl-4-(4-nitrophenoxy)carbonyloxybutan-2-yl]oxybutan-2-yl]oxyethyl (4-nitrophenyl) carbonate
CID 166786823

Frequently Asked Questions

What is the IUPAC name of 2-(tert-butyldisulfanyl)ethyl (4-nitrophenyl) carbonate?
The IUPAC name of 2-(tert-butyldisulfanyl)ethyl (4-nitrophenyl) carbonate (CID 86006806) is 2-(tert-butyldisulfanyl)ethyl (4-nitrophenyl) carbonate.
What is the SMILES notation for 2-(tert-butyldisulfanyl)ethyl (4-nitrophenyl) carbonate?
The canonical SMILES for 2-(tert-butyldisulfanyl)ethyl (4-nitrophenyl) carbonate is CC(C)(C)SSCCOC(=O)Oc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-(tert-butyldisulfanyl)ethyl (4-nitrophenyl) carbonate?
The InChIKey is YIGHLWLHDDDANO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO5S2/c1-13(2,3)21-20-9-8-18-12(15)19-11-6-4-10(5-7-11)14(16)17/h4-7H,8-9H2,1-3H3.
What are the key properties of 2-(tert-butyldisulfanyl)ethyl (4-nitrophenyl) carbonate?
2-(tert-butyldisulfanyl)ethyl (4-nitrophenyl) carbonate has a molecular weight of 331.42 g/mol, XLogP of 4.29, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(tert-butyldisulfanyl)ethyl (4-nitrophenyl) carbonate is sourced from PubChem (CID 86006806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).